Dear Prof Laurence Plz do not reply for last mail. Plz see this. Thank you Prof Laurence for confirmation of the procedure
> > I did the same as you mentioned. > 1) Do setrmt ... as appropriate. >>> setrmt case -r 5 for > 5% reduction > 2) cp case.struct_setrmt case.struct_new >> yes > 3) x clminter >> yes > 4) cp case.clmsum_new case.clmsum >> yes > 5) If you are doing spin polarized, then do x clminter -up ; cp > case.clmup_new case.clmup >>> no sp > 6) cp case.struct_new case.struct >>> yes > > In the link > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html > You mentioned one more step that I wanted to confirm. > cp *.in1_orig case.in1 > > > Please suggest me any appropriate solution for cluster > > When I tried to run this command " x clminter" on a cluster then its not > working (nothing happening) > even it erases few in history (that we getting by scrolling the arrow keys) > of commands the I ran previously. > > > *How to solve this problem? Even none of "x ***" command is executable on > remote cluster. * > > > *As "x clminter" is not working in cluster so What I did in cluster is;* > setrmt case -r 5 for 5% > > cp case.struct_setrmt case.struct_new > > x clminter (I just did it but *.clsum_new file was not generated) > cp case.struct_new case.struct > > and then > min -j 'run_lapw -p -I -fc 1.0 -i 100 > > and now 5 cycle is going on and no step size error occurred till now. > > Bhamu$ cat *.error gives the following Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 'MINI' - Algorithm cannot find a feasible gradient step 'MINI' - The atoms may be touching, please check RMTs 'MINI' - Alternatively you may have inconsistent Energies > Earlier it was occurred in 4th cycle. > > If I run the command "min -j 'run_lapw -p -I -fc 1.0 -i 100'' it means it is > for MSR1a scheme but in my case.inm > it shows MSR1 only, why so? > > regards > > > > > > > > *------------------------------------------------Dr. K. C. Bhamu(UGC-Dr. > D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 > 206IndiaMob. No. +91-9782911977* > > On Sat, Apr 16, 2016 at 11:14 PM, Laurence Marks <l-ma...@northwestern.edu > > wrote: > >> What you wrote is not right. >> >> 1) Do setrmt ... as appropriate. >> 2) cp case.struct_setrmt case.struct_new >> 3) x clminter >> 4) cp case.clmsum_new case.clmsum >> 5) If you are doing spin polarized, then do x clminter -up ; cp >> case.clmup_new case.clmup >> 6) cp case.struct_new case.struct >> >> ------------------------------------------------------- >> >> If you have minimized with mini (min) there should be no need to run more >> unless you want to improve the RKMAX or change the RMTs. >> >> On Sat, Apr 16, 2016 at 12:21 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> >> wrote: >> >>> Dear Prof Peter, Laurence and Wien2k experts >>> >>> I was doing structural optimization with >>> min -j 'run_lapw -I -fc 1.0 -i 100' >>> >>> command for a 43 inequivalent atoms and a total of 128 (with each having >>> multiplicity of two). >>> I got step size warning due to overlapping sphere's in continuous four >>> cycle and then it stopped which is certainly a rmt problem. >>> >>> I followed mailing list to overcome the problem. >>> >>> I got a solution: >>> >>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html >>> >>> I have certain queries on this >>> >>> save -f -d Hold 1. why we save these previous >>> calculation? Is it to restore the calculation if needed? >>> or further calculation >>> automatically assumes that it hase to read? >>> >>> >>> setrmt case -a O:1.55,Fe:1.8,Bi:2.3 2. I did here only: *setrmt case -r >>> 5.* Is it correct by doing this? >>> x clminter 3. On my laptop its working but >>> there is no case.in1_orig file however I have *.clmsum_new. >>> 4. When I tried to run this command >>> on a cluster then its not working (nothing happening) >>> even it erases few of commands >>> the I ran previously. >>> >>> >>> * How to solve this problem? Even >>> none of "x ***" command is executable on cluster. *cp case.in1_orig >>> case.in1 5. I don't have case.in1_orig file on my laptop >>> however "x clminter" executed without any error. >>> >>> Another query: >>> >>> Suppose the "min -j 'run_lapw -I -fc 1.0 -i 100'" command is executed >>> successfully then should I run "run_lapw command >>> with energy and charge convergence criteria? I am in doubt here. I will say >>> yes as in new struct file I will get relaxed/optimized >>> >>> positions and by using then I should start new scf. >>> >>> Any kind of reply will be highly appreciated. >>> >>> sincerely >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> *------------------------------------------------ Dr. K. C. Bhamu >>> (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa >>> University, Goa-403 206 India Mob. No. +91-9782911977* >>> >> >> >> >> -- >> Professor Laurence Marks >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought", Albert Szent-Gyorgi >> www.numis.northwestern.edu ; Corrosion in 4D: >> MURI4D.numis.northwestern.edu >> Partner of the CFW 100% program for gender equity, >> www.cfw.org/100-percent >> Co-Editor, Acta Cryst A >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> >
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